TbRu2
传统材料 TRAMP-ID: mp-1101970 · Space group: P6_3/mmc (#194)
Basic Information
Formula
TbRu2
MP-ID
mp-1101970
Elements
2
Sites
12
Density
11.3105
g/cm³
Volume
212.04
ų
Cell a
5.2297
Å
Cell b
5.2297
Å
Cell c
8.9521
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 28.03 | 3.1837 | 3.0 | (1,0,-1,2) |
| 28.03 | 3.1836 | 1.5 | (1,-1,0,2) |
| 34.29 | 2.6149 | 22.0 | (1,1,-2,0) |
| 34.29 | 2.6148 | 44.0 | (2,-1,-1,0) |
| 36.04 | 2.4918 | 97.1 | (1,0,-1,3) |
| 36.04 | 2.4918 | 48.5 | (1,-1,0,3) |
| 39.81 | 2.2646 | 12.8 | (2,0,-2,0) |
| 39.81 | 2.2645 | 6.4 | (2,-2,0,0) |
| 39.93 | 2.2579 | 50.0 | (1,1,-2,2) |
| 39.93 | 2.2578 | 100.0 | (2,-1,-1,2) |
| 40.30 | 2.2380 | 19.8 | (0,0,0,4) |
| 41.12 | 2.1954 | 77.0 | (2,0,-2,1) |
| 41.12 | 2.1953 | 38.5 | (2,-2,0,1) |
| 44.86 | 2.0207 | 9.6 | (2,0,-2,2) |
| 44.86 | 2.0206 | 4.8 | (2,-2,0,2) |
| 45.19 | 2.0064 | 11.2 | (1,0,-1,4) |
| 45.19 | 2.0064 | 5.6 | (1,-1,0,4) |
| 55.16 | 1.6650 | 4.5 | (1,0,-1,5) |
| 55.16 | 1.6650 | 2.3 | (1,-1,0,5) |
| 61.41 | 1.5097 | 8.2 | (3,0,-3,0) |
| 61.42 | 1.5097 | 4.1 | (3,-3,0,0) |
| 62.22 | 1.4920 | 8.5 | (0,0,0,6) |
| 62.55 | 1.4849 | 18.0 | (2,1,-3,3) |
| 62.56 | 1.4849 | 18.0 | (3,-1,-2,3) |
Energy Properties
Formation Energy/atom
-0.30534
eV/atom
Energy/atom
-8.03423
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-27.6926
eV/atom
Volume/atom
17.67
ų
c/a Ratio
1.7118
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0001
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ru · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.623
Family
Binary Alloy
Matrix Element
Ru · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1101970
Reference Citation
The crystal structure and related material properties of TbRu2 were obtained from the Materials Project database (MP-ID: mp-1101970, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_TbRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22967868
_cell_length_b 5.22967868
_cell_length_c 8.95209069
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99779473
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbRu2
_chemical_formula_sum 'Tb4 Ru8'
_cell_volume 212.03852156
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.66668330 0.33331670 0.56735349 1.0
Tb Tb1 1 0.33331670 0.66668330 0.43264651 1.0
Tb Tb2 1 0.33331670 0.66668330 0.06735349 1.0
Tb Tb3 1 0.66668330 0.33331670 0.93264651 1.0
Ru Ru4 1 0.00000000 0.00000000 0.50000000 1.0
Ru Ru5 1 0.00000000 0.00000000 -0.00000000 1.0
Ru Ru6 1 0.17015068 0.34023376 0.75000000 1.0
Ru Ru7 1 0.17005828 0.82994172 0.75000000 1.0
Ru Ru8 1 0.65976624 0.82984932 0.75000000 1.0
Ru Ru9 1 0.82984932 0.65976624 0.25000000 1.0
Ru Ru10 1 0.82994172 0.17005828 0.25000000 1.0
Ru Ru11 1 0.34023376 0.17015068 0.25000000 1.0
